[(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C32H45N5O5S2 — CID 118292582

IUPAC[(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc2nc(NC3CCN(C4CCCC4)CC3)sc2c1
InChIInChI=1S/C32H45N5O5S2/c1-22(2)20-37(21-29(38)28(35-32(39)40)18-23-8-4-3-5-9-23)44(41,42)26-12-13-27-30(19-26)43-31(34-27)33-24-14-16-36(17-15-24)25-10-6-7-11-25/h3-5,8-9,12-13,19,22,24-25,28-29,35,38H,6-7,10-11,14-18,20-21H2,1-2H3,(H,33,34)(H,39,40)/t28?,29-/m1/s1
InChIKeyBTZNMODCUKWHLK-YPJJGMIRSA-N
MW643.88 g/mol
LogP5.00
Rot. Bonds13

About [(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 118292582) has the molecular formula C32H45N5O5S2 and a molecular weight of 643.88 g/mol. Its IUPAC name is [(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID118292582
Molecular FormulaC32H45N5O5S2
Molecular Weight643.88 g/mol
Exact Mass643.29
IUPAC Name[(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc2nc(NC3CCN(C4CCCC4)CC3)sc2c1
InChIInChI=1S/C32H45N5O5S2/c1-22(2)20-37(21-29(38)28(35-32(39)40)18-23-8-4-3-5-9-23)44(41,42)26-12-13-27-30(19-26)43-31(34-27)33-24-14-16-36(17-15-24)25-10-6-7-11-25/h3-5,8-9,12-13,19,22,24-25,28-29,35,38H,6-7,10-11,14-18,20-21H2,1-2H3,(H,33,34)(H,39,40)/t28?,29-/m1/s1
InChIKeyBTZNMODCUKWHLK-YPJJGMIRSA-N
XLogP5.00
TPSA135.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.88
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid with MolForge

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Related Compounds

[4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 142698067
[5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-4-yl] N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 118521059
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 126734189
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane
CID 159970171
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid;hydrate
CID 163210433
[5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-4-yl] N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 118520894
8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 123257992
N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetamide
CID 162644752
3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 123655791
N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 509640
[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 134515315
3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide
CID 509658

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 118292582) is [(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc2nc(NC3CCN(C4CCCC4)CC3)sc2c1.
What is the InChIKey of [(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is BTZNMODCUKWHLK-YPJJGMIRSA-N. The full InChI is InChI=1S/C32H45N5O5S2/c1-22(2)20-37(21-29(38)28(35-32(39)40)18-23-8-4-3-5-9-23)44(41,42)26-12-13-27-30(19-26)43-31(34-27)33-24-14-16-36(17-15-24)25-10-6-7-11-25/h3-5,8-9,12-13,19,22,24-25,28-29,35,38H,6-7,10-11,14-18,20-21H2,1-2H3,(H,33,34)(H,39,40)/t28?,29-/m1/s1.
What are the key properties of [(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 643.88 g/mol, XLogP of 5.00, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 118292582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).